Structure Database (LMSD)
Common Name
AC2SGL(18:0/38:0(2Me[S],4Me[S],6Me[S],8Me[S],10Me[S],12Me[R],14Me[R],16Me[R],18Me[R],20Me[R],21OH))
Systematic Name
2-O-octadecanoyl,3-O-(2S,4S,6S,8R,10R,12R,14R,16R,18R,20R-decamethyl)-21-hydroxy-octatriacontanoyl)-2'-sulfotrehalose
Synonyms
LM ID
LMSL03001297
Formula
Exact Mass
Calculate m/z
1391.059377
Status
Active (generated by computational methods)
3D model of AC2SGL(18:0/38:0(2Me[S],4Me[S],6Me[S],8Me[S],10Me[S],12Me[R],14Me[R],16Me[R],18Me[R],20Me[R],21OH))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
VUKIBZQIMRSCIP-BAMSJNCPSA-N
InChi (Click to copy)
InChI=1S/C78H150O17S/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-66(81)64(11)52-62(9)50-60(7)48-58(5)46-56(3)45-57(4)47-59(6)49-61(8)51-63(10)53-65(12)76(86)93-73-71(84)68(55-80)91-78(94-77-74(95-96(87,88)89)72(85)70(83)67(54-79)90-77)75(73)92-69(82)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h56-68,70-75,77-81,83-85H,13-55H2,1-12H3,(H,87,88,89)/t56-,57+,58-,59+,60-,61+,62-,63+,64-,65+,66?,67-,68-,70-,71-,72+,73+,74-,75-,77-,78-/m1/s1
SMILES (Click to copy)
C(O[C@@H]1[C@@H](OC([C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(O)CCCCCCCCCCCCCCCCC)=O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](OS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H](CO)O1)(CCCCCCCCCCCCCCCCC)=O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis
(#1773)
Actinomycetia
(#1760)
Lipidomic analyses of Mycobacterium tuberculosis based on accurate mass measurements and the novel "Mtb LipidDB".,
J Lipid Res, 2011
J Lipid Res, 2011
Pubmed ID:
21285232
DOI:
10.1194/jlr.M010363
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
96
Rings
2
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1495.90
Topological Polar Surface Area
269.41
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
17
logP
22.26
Molar Refractivity
391.59
Admin
Created at
-
Updated at
26th Oct 2021